methyl 4-[(2S,3E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

C31H26N2O7S — CID 98379687

About methyl 4-[(2S,3E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(2S,3E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 98379687) has the molecular formula C31H26N2O7S and a molecular weight of 570.62 g/mol. Its IUPAC name is methyl 4-[(2S,3E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2S,3E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
• PubChem CID: 98379687
• Molecular Formula: C31H26N2O7S
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.15
• IUPAC Name: methyl 4-[(2S,3E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
• SMILES: CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C(=O)OC)cc3)sc2c1
• InChI: InChI=1S/C31H26N2O7S/c1-4-39-21-10-11-22-24(15-21)41-31(32-22)33-26(17-5-7-18(8-6-17)30(37)38-3)25(28(35)29(33)36)27(34)19-9-12-23-20(14-19)13-16(2)40-23/h5-12,14-16,26,34H,4,13H2,1-3H3/b27-25+/t16-,26-/m0/s1
• InChIKey: LVUDUIBMLLOXQG-RFAFYKRUSA-N
• XLogP: 5.43
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,3E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[(2S,3E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 98379687) is methyl 4-[(2S,3E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

What is the SMILES notation for methyl 4-[(2S,3E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The canonical SMILES for methyl 4-[(2S,3E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C(=O)OC)cc3)sc2c1.

What is the InChIKey of methyl 4-[(2S,3E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The InChIKey is LVUDUIBMLLOXQG-RFAFYKRUSA-N. The full InChI is InChI=1S/C31H26N2O7S/c1-4-39-21-10-11-22-24(15-21)41-31(32-22)33-26(17-5-7-18(8-6-17)30(37)38-3)25(28(35)29(33)36)27(34)19-9-12-23-20(14-19)13-16(2)40-23/h5-12,14-16,26,34H,4,13H2,1-3H3/b27-25+/t16-,26-/m0/s1.

What are the key properties of methyl 4-[(2S,3E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

methyl 4-[(2S,3E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 570.62 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2S,3E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 98379687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).